Geometry & MOs

Info

ID:	322431
PubChem CID:	126670129
Reduced:	NO3C13H21 (2)
Stoich.:	AB3C13D21 (2)
Weight, g/mol:	270.059362
ΔH_f, kcal/mol:	-204.46
Dipole, Da:	6.04
IP(EA), eV:	-9.14(0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S)-6-[(4-chlorophenyl)methyl]-4-methylsulfanylpiperazin-2-one

Drug info:

PubChemData

Smile

CC(=CC[C@@H]1[C@@](O1)(C)C2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)N4CC(C4)CCN5CC(C5)(C)O)OC)C

DOS

IR

Vibrations